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Virtual screening of imidazole analogs as potential hepatitis C virus NS5B polymerase inhibitors |
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| Authors: | Vaishali M. Patil Satya P. Gupta Subeer Samanta Neeraj Masand |
| Affiliation: | 1. Medicinal Chemistry Research Laboratory, School of Pharmacy, Bharat Institute of Technology, Meerut, 250 103, U. P., India 2. Department of Applied Sciences, Meerut Institute of Engineering & Technology, Meerut, 250 005, U. P., India 3. Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi, 835 215, JH, India 4. Department of Pharmacy, Lala Lajpat Rai Memorial Medical College, Meerut, 250 001, U. P., India |
| Abstract: | Hepatitis C virus (HCV) infection is a global health threat and current therapies warrant the need for novel HCV therapies. Several synthetic analogs targeting HCV serine protease and RNA-dependent RNA polymerase have entered clinical development. To investigate the novel HCV NS5B RdRp polymerase inhibitor, screening of a designed data set consisting of benzimidazole analogs by the FlexX docking approach was performed. Binding interactions at the active sites (PDB ID: 2DXS) were evaluated leading to the rationalization of further synthesis and evaluation procedures. |
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